3-Allyl-1,2-benzenediol
C=CCc1cccc(c1O)O
InChI=1S/C9H10O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,10-11H,1,4H2
PARWTEYYJSDGQM-UHFFFAOYSA-N
CSID:257736, http://www.chemspider.com/Chemical-Structure.257736.html (accessed 06:05, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.98 (Adapted Stein & Brown method) Melting Pt (deg C): 78.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000259 (Modified Grain method) Subcooled liquid VP: 0.000844 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2442 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.096E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -8.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9623 Biowin2 (Non-Linear Model) : 0.9634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9052 (weeks ) Biowin4 (Primary Survey Model) : 3.6419 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3813 Biowin6 (MITI Non-Linear Model): 0.3748 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3689 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.113 Pa (0.000844 mm Hg) Log Koa (Koawin est ): 10.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E-005 Octanol/air (Koa) model: 0.0191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000962 Mackay model : 0.00213 Octanol/air (Koa) model: 0.605 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.5252 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.519 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2611 Log Koc: 3.417 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.168 (BCF = 14.72) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 8.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.491E+006 hours (3.538E+005 days) Half-Life from Model Lake : 9.263E+007 hours (3.86E+006 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00153 2.68 1000 Water 19.1 360 1000 Soil 80.7 720 1000 Sediment 0.119 3.24e+003 0 Persistence Time: 746 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.98 (Adapted Stein & Brown method) Melting Pt (deg C): 78.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000259 (Modified Grain method) Subcooled liquid VP: 0.000844 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2442 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.096E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -8.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9623 Biowin2 (Non-Linear Model) : 0.9634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9052 (weeks ) Biowin4 (Primary Survey Model) : 3.6419 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3813 Biowin6 (MITI Non-Linear Model): 0.3748 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3689 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.113 Pa (0.000844 mm Hg) Log Koa (Koawin est ): 10.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E-005 Octanol/air (Koa) model: 0.0191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000962 Mackay model : 0.00213 Octanol/air (Koa) model: 0.605 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.5252 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.519 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2611 Log Koc: 3.417 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.168 (BCF = 14.72) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 8.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.491E+006 hours (3.538E+005 days) Half-Life from Model Lake : 9.263E+007 hours (3.86E+006 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00153 2.68 1000 Water 19.1 360 1000 Soil 80.7 720 1000 Sediment 0.119 3.24e+003 0 Persistence Time: 746 hr
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